2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(5-fluoro-2-methylphenyl)acetic acid

• ChemBase编号: 602960
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(c2c(ccc(c2)F)C)C(=O)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)C(N1CCC(CC1)(C(=O)N)N1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C20H28FN3O3/c1-14-5-6-15(21)13-16(14)17(18(25)26)23-11-7-20(8-12-23,19(22)27)24-9-3-2-4-10-24/h5-6,13,17H,2-4,7-12H2,1H3,(H2,22,27)(H,25,26)
• InChIKey: RXMXKNAYBPCIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]-2-(5-fluoro-2-methylphenyl)acetic acid
• IUPAC传统名: [4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl](5-fluoro-2-methylphenyl)acetic acid
• 别名: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](5-fluoro-2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5859402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8264631
• LogD (pH = 7.4): -0.7603607
• Log P: -0.7269895
• 摩尔折射率: 101.2279 cm^3
• 极化性: 39.03681 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.14
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5